Molecule card · MolClass #31834
17402637
17402637: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17402637Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31834
- InChIKey
- UJDCWBUNZMHHLD-UHFFFAOYSA-N
- Canonical SMILES
- c1ccn(c1)c4ccsc4(c2nnc(o2)SCc3cc(cc(c3)Cl)Cl)
- Standard InChI
- InChI=1S/C17H11Cl2N3OS2/c18-12-7-11(8-13(19)9-12)10-25-17-21-20-16(23-17)15-14(3-6-24-15)22-4-1-2-5-22/h1-9H,10H2
- Stored Murcko scaffold
- n1nc(oc1SCc2ccccc2)-c3sccc3-n4cccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.387
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 17402637